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1-Ethoxy-2-methoxy-4,5-dinitrobenzene
CCOc1cc(c(cc1OC)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C9H10N2O6/c1-3-17-9-5-7(11(14)15)6(10(12)13)4-8(9)16-2/h4-5H,3H2,1-2H3
WOEKPLDWONEFOX-UHFFFAOYSA-N
CSID:2367462, http://www.chemspider.com/Chemical-Structure.2367462.html (accessed 09:06, Apr 29, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.77 (Adapted Stein & Brown method) Melting Pt (deg C): 127.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.71E-006 (Modified Grain method) Subcooled liquid VP: 9.11E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 331.2 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-010 atm-m3/mole Group Method: 3.30E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.381E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -7.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2860 Biowin2 (Non-Linear Model) : 0.2787 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2085 (months ) Biowin4 (Primary Survey Model) : 3.4358 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0736 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4400 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0121 Pa (9.11E-005 mm Hg) Log Koa (Koawin est ): 9.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000247 Octanol/air (Koa) model: 0.000885 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00884 Mackay model : 0.0194 Octanol/air (Koa) model: 0.0661 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.2061 E-12 cm3/molecule-sec Half-Life = 1.484 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.811 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0141 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 214.3 Log Koc: 2.331 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.659 (BCF = 4.557) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 3.3E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2763 hours (115.1 days) Half-Life from Model Lake : 3.027E+004 hours (1261 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.901 35.6 1000 Water 34.2 1.44e+003 1000 Soil 64.8 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 1.08e+003 hr
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